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Journal of Computational Chemistry|October 23, 2009
Efficient nonbonded interactions for molecular dynamics on a graphics processing unitPeter Eastman, Vijay S PandeJournal of Computational Chemistry|October 28, 2009
Accurate free energy calculation along optimized pathsChangjun Chen, Yi XiaoJournal of Computational Chemistry|October 29, 2009
Excited state properties, fluorescence energies, and lifetimes of a poly(fluorene-phenylene), based on TD-DFT investigationRungtiwa Chidthong, Supa HannongbuaJournal of Computational Chemistry|November 3, 2009
Density functional theory study of calix[4]arene-N-azacrown-5, calix[4]arene-N-phenyl-azacrown-5, and their complexes with alkali-metal cations: Na+, K+, and Rb+Xiaoyan Zheng, Xueye Wang, Shanfeng Yi, et al.Journal of Computational Chemistry|November 4, 2009
A scheme for rapid prediction of cooperativity in hydrogen bond chains of formamides, acetamides, and N-methylformamidesXiao-Nan Jiang, Chang-Liang Sun, Chang-Sheng WangJournal of Computational Chemistry|December 17, 2009
QM/MM study of the absorption spectra of DsRed.M1 chromophoresElsa Sanchez-Garcia, Markus Doerr, Walter ThielJournal of Computational Chemistry|April 11, 2018
TopP-S: Persistent homology-based multi-task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubilityKedi Wu, Zhixiong Zhao, Renxiao Wang, et al.Journal of Computational Chemistry|February 23, 2010
Establishing effective simulation protocols for beta- and alpha/beta-peptides. III. Molecular mechanical model for acyclic beta-amino acidsXiao Zhu, Peter Koenig, Michael Hoffmann, et al.Journal of Computational Chemistry|April 21, 2018
On the ion-pair dissociation mechanisms in the small NaCl·(H2 O)6 cluster: A perspective from reaction path search calculationsToshiyuki Takayanagi, Taiki Nakatomi, Yoshiteru YonetaniJournal of Computational Chemistry|June 30, 2017
Efficient estimation of binding free energies between peptides and an MHC class II molecule using coarse-grained molecular dynamics simulations with a weighted histogram analysis methodMing Huang, Wenjun Huang, Fei Wen, et al.Pageof 598